Adaptive Smearing for Brillouin Zone Integration

被引：22

作者：

Bjorkman, Torbjorn ^{[1
]}

Granas, Oscar ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Mat Sci, S-75121 Uppsala, Sweden

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 05期

基金：

瑞典研究理事会;

关键词：

Brillouin zone integration; band structure methods; Gaussian smearing; magnetocrystalline anisotropy energy; TOTAL-ENERGY CALCULATIONS; SPECIAL POINTS; METALS;

D O I：

10.1002/qua.22476

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We suggest a simple scheme for automatically determining the width parameter of smearing methods of the Brillouin zone integration in electronic structure calculation. The scheme retains one free parameter that at any time can be eliminated by choosing a denser k-space mesh until the desired accuracy is obtained. The tests are carried out in the context of Methfessel-Paxton smearing. This adaptive Gaussian smearing (AGS) is easily implemented, variational with respect to partial occupancies and free from spurious occupancies that are negative or larger than one. Its convergence properties are similar to those obtained with the modified tetrahedron method for energy resolution of >= 0.1 meV. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1025-1030, 2011

引用

页码：1025 / 1030

页数：6

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